Metabolite Maltose

Name

Maltose

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 342.2965
Monoisotopic: 342.116211546

Chemical Formula

C₁₂H₂₂O₁₁

InChI Key

GUBGYTABKSRVRQ-DKBJLJRDSA-N

InChI

InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

SMILES

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03e9-4897000000-332d470623cd7f1e1ced
MS/MS Spectrum - Quattro_QQQ 10V, Positive	LC-MS/MS	splash10-01ox-0149000000-74748828832d87932342
MS/MS Spectrum - Quattro_QQQ 25V, Positive	LC-MS/MS	splash10-008c-2950000000-4ebee22b86c2cc9ee3ab
MS/MS Spectrum - Quattro_QQQ 40V, Positive	LC-MS/MS	splash10-00kg-9710000000-041dbc580f99b8881518
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01r5-0907000000-834cb065654acb2a5261
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000f-2297000000-fe8f810a75c74c67fc24
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02bg-2946000000-d2b885f3222fd86eccc8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufu-4193000000-c5a67afae49d3c7e28f4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0hti-9781000000-46fe030a29e7dd0e6297
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9200000000-b450e922ea07c4fa67b4
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
[1H,1H] 2D NMR Spectrum	2D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	183.0133044	predicted	DarkChem Lite v0.1.0
[M-H]-	172.29692	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.1917044	predicted	DarkChem Lite v0.1.0
[M+H]+	174.44379	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.2323044	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.2402	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties